2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[(3-methylphenyl)methyl]benzamide

• ChemBase编号: 413498
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: c1(C(=O)NCc2cc(ccc2)C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1cccc(c1)C)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C25H30N2O4/c1-17-4-3-5-18(14-17)16-26-24(28)22-15-21(30-2)8-9-23(22)31-20-10-12-27(13-11-20)25(29)19-6-7-19/h3-5,8-9,14-15,19-20H,6-7,10-13,16H2,1-2H3,(H,26,28)
• InChIKey: DBJAIJVHJKSKBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[(3-methylphenyl)methyl]benzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[(3-methylphenyl)methyl]benzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxy-N-(3-methylbenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.702216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0036106
• LogD (pH = 7.4): 3.0036106
• Log P: 3.0036108
• 摩尔折射率: 119.7348 cm^3
• 极化性: 45.880104 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -5.73
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6